schrodinger.application.jaguar.gui.tabs.scf_tab module

class schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTab(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.base_tab.BaseTab

This is the basic SCF tab that is used for majority of tasks.

ACCURACY_LEVELS = OrderedDict([('Quick', 3), ('Accurate', 2), ('Ultrafine', 1), ('Fully analytic', 'FULLY_ANALYTIC_ACCURACY')])
CONVERGENCE_SCHEME_OPTS = OrderedDict([('DIIS', 1), ('OCBSE', 3), ('GVB - DIIS', 4)])
FULLY_ANALYTIC_ACCURACY = 'FULLY_ANALYTIC_ACCURACY'
HELP_TOPIC = 'JAGUAR_TOPIC_SCF_FOLDER'
INCLUDE_USE_CONSISTENT_ORBITALS_CB = False
INITIAL_GUESS_OPTS = OrderedDict([('Atomic overlap', 10), ('Atomic density', 11), ('Core Hamiltonian', 0), ('Ligand field theory', 25), ('Ligand field theory with d-d repulsion', 30)])
LOCALIZATION_METHODS = OrderedDict([('None', 0), ('Pipek-Mezey', 2), ('Boys', 1), ('Pipek-Mezey (alt)', 3)])
NAME = 'SCF'
THERMAL_SMEARING_OPTS = OrderedDict([('None', 0), ('FON', 1), ('pFON', 2)])
UI_MODULES = (<module 'schrodinger.application.jaguar.gui.ui.scf_tab_ui' from '/scr/buildbot/savedbuilds/2017-4/NB/build-152/internal/lib/python2.7/site-packages/schrodinger/application/jaguar/gui/ui/scf_tab_ui.pyc'>,)
getAccuracyAndInitialGuessKeywords()

Get the accuracy and initial guess keywords

Returns:A dictionary of keywords
Return type:dict
getConvergenceCriteriaKeywords()

Get keywords from the Convergence criteria frame

Returns:A dictionary of keywords
Return type:dict
getConvergenceMethodsKeywords()

Get keywords from the Convergence methods frame

Returns:A dictionary of keywords
Return type:dict
getMmJagKeywords()
getOrbitalsKeywords()

Get keywords from the Orbitals frame

Returns:A dictionary of keywords
Return type:dict
loadAccuracyAndInitialGuessSettings(jag_input)

Load the accuracy and initial guess settings.

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to load
loadConvergenceCriteriaSettings(jag_input)

Load settings into the Convergence criteria frame

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to load
loadConvergenceMethodsSettings(jag_input)

Load settings into the Convergence methods frame

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to load
loadOrbitalsSettings(jag_input)

Load settings into the Orbitals frame

Parameters:jag_input (schrodinger.application.jaguar.input.JaguarInput) – The Jaguar settings to load
loadSettings(jag_input)
setup()

Common setup for all SCF tabs.

thermalSmearingChanged(index)

This function is used to enable or disable initial temperature widgets depending on thermal smearing method.

Parameters:index (int) – thermal smearing combo box index (0 is ‘None’)
class schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTabConsistentOrbitals(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTab

This tab is used for SPE and Optimizations tasks and includes the “Use consistent orbital sets when all input structures are isomers” check box

INCLUDE_USE_CONSISTENT_ORBITALS_CB = True
isUseConsistentOrbitalsChecked()
reset()
class schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTabIGO(parent, input_selector=None)

Bases: schrodinger.application.jaguar.gui.tabs.scf_tab.ScfTab

This tab is used for ‘Initial Guess Only’ task.

getMmJagKeywords()
loadSettings(jag_input)
setup()